Dear CCP4ers,
I am trying to run watertidy from the windows gui to add waters, but
get the error message below. Since the gui is so short, I don't think
I am missing anything, so what I am doing wrong? Is there an
alternative water-picker in the gui? I used to use watpick, but I
believe that was in XPLOR...
Jacob
#CCP4I VERSION CCP4Interface 2.1.0#CCP4I SCRIPT LOG watertidy#CCP4I
DATE 19 Oct 2011 12:30:14#CCP4I USER 'UNKNOWN'#CCP4I PROJECT
Tues2bot#CCP4I JOB_ID 18#CCP4I SCRATCH C:/Ccp4Temp#CCP4I HOSTNAME
chloe#CCP4I PID 9820
<html> <!-- CCP4 HTML LOGFILE --><hr><pre>
###############################################################
###############################################################
############################################################### ###
CCP4 6.2: DISTANG version 6.2 : 02/04/08##
############################################################### User:
Jacob Run date: 19/10/2011 Run time: 12:30:15
Please reference: Collaborative Computational Project, Number 4.
1994. "The CCP4 Suite: Programs for Protein Crystallography". Acta
Cryst. D50, 760-763. as well as any specific reference in the program
write-up.
Logical name: XYZIN File name:
C:/Users/Jacob/Desktop/Dallos_Lab/3MGL_Crystals/APS_10_10_2011/jacob/2botnr3/TuesProcessing/Tues2bot_4.1_buccaneer2_refmac1.pdb
PDB file is being opened on unit 1 for INPUT.
MATRICES DERIVED FROM CRYST1 CARD IN COORDINATE FILE
RF RO
0.012 -0.000 -0.000 -0.000 82.115 0.000 0.000 -0.000
-0.000 0.012 -0.000 0.000 0.000 82.115 0.000 0.000
0.000 -0.000 0.006 -0.000 0.000 0.000 159.320 -0.000
-0.000 0.000 -0.000 1.000 -0.000 0.000 -0.000 1.000
ARSE after CALL RBSPGRP(SPGRP)P 43 21 2 Data line--- title
[No title given] Data line--- distance vdw intra Data line---
symmetry P43212
Spacegroup information obtained from library file: Logical Name:
SYMINFO Filename: C:\CCP4-Packages\ccp4-6.2.0\lib\data\syminfo.lib
Data line--- radii CA 1.5 C 1.5 N 1.5 O 1.5 SG
1.5 OW 1.5 Data line--- from atom 1 to 200000 Data line--- to
atom to DISTANG: *** Two limits required***Times: User:
0.0s System: 0.0s Elapsed: 0:00
</pre></html>****************************************************************************
Information from CCP4Interface
script***************************************************************************The
program run with command: distang XYZIN
"C:/Users/Jacob/Desktop/Dallos_Lab/3MGL_Crystals/APS_10_10_2011/jacob/2botnr3/TuesProcessing/Tues2bot_4.1_buccaneer2_refmac1.pdb"
DISTOUT "C:/Ccp4Temp/Tues2bot_18_1_log_1.tmp" has failed with error
message DISTANG: *** Two limits
required******************************************************************************
#CCP4I TERMINATION STATUS 0 " DISTANG: *** Two limits
required***"#CCP4I TERMINATION TIME 19 Oct 2011 12:30:15#CCP4I
MESSAGE Task failed
--
*******************************************
Jacob Pearson Keller
Northwestern University
Medical Scientist Training Program
email: [log in to unmask]
*******************************************
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